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On behalf of the cclib development team, we are pleased to announce the release of cclib 1.6, which is now available for download from This is a new minor version that includes two new parsers, some new functionality and attributes, as well as bug fixes and small improvements.

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cclib is an open source library, written in Python, for parsing and interpreting the results of computational chemistry packages. It currently parses output files from 15 different programs: ADF, DALTON, Firefly, GAMESS (US), GAMESS-UK, Gaussian, Jaguar, Molpro, MOLCAS, MOPAC, NWChem, ORCA, Psi, QChem and Turbomole.
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Among other data, cclib extracts:

    * results of SCF, post-Hartree-Fock, TD-DFT and other calculations
    * coordinates, energies and geometry optimization data
    * information about atomic and molecular orbitals
    * vibrational modes, excited states and transitions
    * charges, electrostatic moments and polarizabilities

(For a complete list see

cclib also provides some calculation methods for interpreting the electronic properties of molecules such as:

    * Mulliken and Lowdin population analyses
    * Overlap population analysis
    * Mayer's bond orders

(For a complete list see

For information on how to use cclib, see our documentation at

If you need help, find a bug, want new features or have any questions, please send an email to our mailing list:

If your published work uses cclib, please support its development by citing the following article:
    N. M. O'Boyle, A. L. Tenderholt, K. M. Langner, cclib: a library for package-independent computational chemistry algorithms, J. Comp. Chem. 29 (5), 839-845 (2008)
You can also specifically reference this version of cclib as:
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    Eric Berquist, Karol M. Langner, Noel M. O'Boyle, and Adam L. Tenderholt. Release of cclib version 1.6. 2018.
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The cclib development team


Summary of changes since last version:
    * New attribute transprop for electronic transitions
    * Support grads attribute in Psi4 and Molpro
    * Support optstatus for IRCs and in Psi4
    * Updated test file versions to Gaussian16
    * Many other minor improvements and bug fixes